Tebufenozide_CONF4_gas

Title:	Tebufenozide_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344464
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tebufenozide_CONF4_gas
O	-3.479562	-1.491992	-0.332858
O	-0.800411	0.504669	-1.937360
N	-2.336302	0.364090	0.336514
N	-1.077846	0.900535	0.277090
C	-3.492622	1.300523	0.260649
C	-3.045839	2.664082	0.789230
C	-3.987604	1.457461	-1.177460
C	-4.613536	0.793716	1.172461
C	-2.447136	-0.976125	0.021024
C	-1.201827	-1.788766	0.204317
C	-0.351910	0.892927	-0.885131
C	-0.546003	-1.834553	1.430123
C	-0.749355	-2.563671	-0.850000
C	1.048482	1.371164	-0.723836
C	0.572221	-2.635974	1.606581
C	0.376929	-3.367604	-0.703194
C	1.024940	-3.387281	0.524881
C	1.408209	2.369035	0.176924
C	2.031560	0.794633	-1.520722
C	3.723428	2.179434	-0.489224
C	1.293325	-2.680293	2.922630
C	0.850203	-4.221291	-1.843427
C	2.729935	2.769331	0.285695
C	3.351063	1.188664	-1.394090
C	5.164839	2.568436	-0.322471
C	5.860626	1.726097	0.745316
H	-2.298897	3.138043	0.154023
H	-3.912915	3.323944	0.820382
H	-2.650384	2.601408	1.805297
H	-4.818672	2.164666	-1.205248
H	-4.337732	0.512634	-1.585536
H	-3.200952	1.837121	-1.828017
H	-5.409109	1.539065	1.211404
H	-5.048498	-0.137572	0.822720
H	-4.249206	0.645570	2.190589
H	-0.583210	0.982171	1.150545
H	-0.922563	-1.254539	2.266525
H	-1.271622	-2.528454	-1.797800
H	1.904155	-4.011258	0.647718
H	0.655410	2.870076	0.774131
H	1.754361	0.029137	-2.232819
H	2.245805	-2.149464	2.869262
H	0.706543	-2.219456	3.716648
H	1.511359	-3.704330	3.226701
H	1.892546	-4.515083	-1.724559
H	0.258823	-5.136189	-1.914329
H	0.755580	-3.703064	-2.797531
H	2.992049	3.559347	0.979588
H	4.107107	0.721866	-2.014415
H	5.689106	2.457117	-1.274154
H	5.234572	3.625571	-0.056169
H	6.906875	2.013172	0.852001
H	5.828022	0.666069	0.492509
H	5.379250	1.846395	1.716140

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.207168
O2	C11	1.207925
N3	C9	1.381302
N3	N4	1.369312
N3	C5	1.489879
N4	H36	1.007101
N4	C11	1.370328
C5	C7	1.528985
C5	C6	1.529152
C5	C8	1.531242
C6	H29	1.092110
C6	H28	1.090050
C6	H27	1.089059
C7	H32	1.089122
C7	H30	1.091598
C7	H31	1.087113
C8	H35	1.091452
C8	H33	1.090870
C8	H34	1.085729
C9	C10	1.498258
C10	C12	1.390972
C10	C13	1.384483
C11	C14	1.488565
C12	C15	1.387025
C12	H37	1.085257
C13	C16	1.391537
C13	H38	1.082741
C14	C18	1.391589
C14	C19	1.390632
C15	C21	1.501313
C15	C17	1.392656
C16	C22	1.500967
C16	C17	1.388695
C17	H39	1.085106
C18	C23	1.385290
C18	H40	1.083700
C19	C24	1.382890
C19	H41	1.081622
C20	C24	1.392503
C20	C23	1.391225
C20	C25	1.502263
C21	H44	1.090252
C21	H43	1.089563
C21	H42	1.091717
C22	H45	1.089460
C22	H47	1.089875
C22	H46	1.091694
C23	H48	1.083659
C24	H49	1.083654
C25	H51	1.092389
C25	H50	1.092222
C25	C26	1.527686
C26	H54	1.090272
C26	H52	1.090152
C26	H53	1.090245

Total SCF energy

	Value	Units
Total Energy	-1115.27281058	Eh
Nuclear Repulsion	2400.86028152	Eh
Electronic Energy	-3516.13309210	Eh
One Electron Energy	-6285.67946645	Eh
Two Electron Energy	2769.54637434	Eh
Potential Energy	-2225.53270363	Eh
Kinetic Energy	1110.25989305	Eh
Virial Ratio	2.00451508
Dispersion correction	-0.029191967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39799	-6.49189	1.90610
y	5.55130	-4.66885	0.88244
z	8.10267	-6.86706	1.23561
μ [Debye]			6.19421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.27281058	Eh
Final Single Point Energy	-1115.30200255
Nuclear Repulsion	2400.86028152	Eh
Dispersion correction	-0.029191967	Eh

Report data

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